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NCID-ZINC01555540

 MMsINC code: MMs02219225
Type: Ionized
Formula: C10H19O2-
SMILES:   O=C([O-])C(CCCC)(CC)CC
InChI:   InChI=1/C10H20O2/c1-4-7-8-10(5-2,6-3)9(11)12/h4-8H2,1-3H3,(H,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.26 g/mol  logS: -3.0356  SlogP: 1.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158315  Sterimol/B1: 3.32995  Sterimol/B2: 4.10215  Sterimol/B3: 4.46183
  Sterimol/B4: 4.63997  Sterimol/L: 12.2636 
 
 Surface and Volume Properties
  Accessible surface: 397.31  Positive charged surface: 265.406  Negative charged surface: 131.904  Volume: 195.375
  Hydrophobic surface: 274.963  Hydrophilic surface: 122.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02219224
NCID-ZINC01555540